methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate

C11H11ClN2O2 — CID 19852395

IUPACmethyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate
SMILESCOC(=O)C1CNN=C1c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)9-6-13-14-10(9)7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3
InChIKeyYACODDHSSJGBAH-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.44
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate

methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate (PubChem CID 19852395) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate
PubChem CID19852395
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate
SMILESCOC(=O)C1CNN=C1c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)9-6-13-14-10(9)7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3
InChIKeyYACODDHSSJGBAH-UHFFFAOYSA-N
XLogP1.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate (CID 19852395) is methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate is COC(=O)C1CNN=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate?
The InChIKey is YACODDHSSJGBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)9-6-13-14-10(9)7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate has a molecular weight of 238.67 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).